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CHEMBRIDGE-ZINC04955534

 MMsINC code: MMs00815030
Type: Neutral
Formula: C17H18N4O2
SMILES:   O=C(Nc1ccccc1)N1N(C(=O)Nc2ccccc2)C1(C)C
InChI:   InChI=1/C17H18N4O2/c1-17(2)20(15(22)18-13-9-5-3-6-10-13)21(17)16(23)19-14-11-7-4-8-12-14/h3-12H,1-2H3,(H,18,22)(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -4.025  SlogP: 3.7193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699763  Sterimol/B1: 2.28925  Sterimol/B2: 2.39917  Sterimol/B3: 4.86039
  Sterimol/B4: 9.29997  Sterimol/L: 15.6384 
 
 Surface and Volume Properties
  Accessible surface: 581.911  Positive charged surface: 332.375  Negative charged surface: 249.536  Volume: 302.5
  Hydrophobic surface: 513.64  Hydrophilic surface: 68.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.